[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone

C22H23N3O4S — CID 118878837

IUPAC[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2cccc(S(C)(=O)=O)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H23N3O4S/c1-29-21-12-16(8-9-19(21)17-13-23-24-14-17)22(26)25-10-4-7-20(25)15-5-3-6-18(11-15)30(2,27)28/h3,5-6,8-9,11-14,20H,4,7,10H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyVTLSDDFCKSOXNK-HXUWFJFHSA-N
MW425.51 g/mol
LogP3.47
Rot. Bonds5

About [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone

[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 118878837) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone
PubChem CID118878837
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2cccc(S(C)(=O)=O)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H23N3O4S/c1-29-21-12-16(8-9-19(21)17-13-23-24-14-17)22(26)25-10-4-7-20(25)15-5-3-6-18(11-15)30(2,27)28/h3,5-6,8-9,11-14,20H,4,7,10H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyVTLSDDFCKSOXNK-HXUWFJFHSA-N
XLogP3.47
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
CID 118879009
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118878845
[2-[3-(furan-3-yl)phenyl]pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 118878965
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 130304794
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone
CID 118878838
[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 145021807
tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
CID 118900489
2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone
CID 118879005
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone (CID 118878837) is [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@@H]2c2cccc(S(C)(=O)=O)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is VTLSDDFCKSOXNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-29-21-12-16(8-9-19(21)17-13-23-24-14-17)22(26)25-10-4-7-20(25)15-5-3-6-18(11-15)30(2,27)28/h3,5-6,8-9,11-14,20H,4,7,10H2,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone?
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 425.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118878837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).